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Compound Detail

CHEMBL1087015

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OCc1nc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1087015
Phase Preclinical
Structure Type MOL
InChI Key AEDMQUAPBVOJNN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
3.75
ALogP
8
HBA
1
HBD
84.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17F3N4O3S
MW 426.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.51

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA desaturase 1
CHEMBL5424
 IC50 9.0 9.0 1.0 1
Stearoyl-CoA desaturase
CHEMBL5555
 IC50 9.0 9.0 1.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7163.86 ng.hr.mL-1 Mus musculus
F 48.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA desaturase 1 IC50 = 1.0 nM 9.0 Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to... 20137926
Stearoyl-CoA desaturase IC50 = 1.0 nM 9.0 Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]ol... 20137926

Literature References

PubMed DOI Target Context # Activities
20137926 10.1016/j.bmcl.2010.01.083 Mus musculus 14
20137926 10.1016/j.bmcl.2010.01.083 Liver 4
20137926 10.1016/j.bmcl.2010.01.083 ADMET 3
20137926 10.1016/j.bmcl.2010.01.083 Blood 3
20137926 10.1016/j.bmcl.2010.01.083 Acyl-CoA desaturase 1 1
20137926 10.1016/j.bmcl.2010.01.083 Stearoyl-CoA desaturase 1
20137926 10.1016/j.bmcl.2010.01.083 Skin 1

Data from ChEMBL 36 via Core Engine